NMR Phase Error Correction with New Modeling Approaches

Nuclear Magnetic Resonance (NMR) spectroscopy is a highly sensitive analytical technique essential for precise molecular identification and quantification. However, accurate results depend on effective pre-processing to correct for various types of errors. Phase error correction, in particular, is crucial for ensuring the reliability of NMR data. Current methods often rely on a single linear model, which may not adequately address all types of phase errors. As a result, this limitation frequently requires manual intervention, making the process both time-consuming and prone to errors. To address these limitations, we propose three modelling approaches for NMR phase error correction: nonlinear shrinkage, multiple models, and a new optimization function called delta absolute net minimization (DANM). Our comparison of seven methods revealed that nonlinear shrinkage outperformed others in both simulated spectra and a diabetes study, followed by multiple models with DANM. Additionally, our spike-in experiments demonstrated that DANM performed quite well in both single and multiple models. Our nonlinear shrinkage approach is a simple yet effective solution. We provide an open-source R package, NMRphasing, available on CRAN (https://cran.r-project.org/web/packages/NMRphasing/) and on GitHub (https://github.com/ajiangsfu/NMRphasing). Received: 6 August 2024 | Revised: 11 October 2024 | Accepted: 31 October 2024 Conflicts of Interest Aixiang Jiang is an Editorial Board Member for Journal of Data Science and Intelligent Systems and was not involved in the editorial review or the decision to publish this article. The authors declare that they have no conflicts of interest to this work. Data Availability Statement Data available on request from the corresponding author upon reasonable request. Author Contribution Statement Aixiang Jiang: Conceptualization, Methodology, Software, Validation, Formal analysis, Investigation, Data curation, Writing - original draft, Writing - review & editing, Visualization, Supervision, Project administration. Andrée E. Gravel: Resources, Data curation, Writing - review & editing. Ethan Tse: Writing - review & editing. Sanjoy Kumar Das: Resources, Data curation. James Hanley: Conceptualization, Writing - original draft, Writing - review & editing, Supervision, Project administration. Robert Nadon: Conceptualization, Resources, Data curation, Writing - original draft, Writing - review & editing, Supervision, Project administration.